3-[1-(2-dodecoxy-5-nitro-phenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid

Systemtic Name: 3-[1-(2-dodecoxy-5-nitro-phenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid Openeye Name: 3-[1-(2-dodecoxy-5-nitro-phenyl)-2,3-dihydroxy-3-oxo-propyl]sulfanylbenzoic acid CAS Name: 3-[[1-(2-dodecoxy-5-nitrophenyl)-2,3-dihydroxy-3-oxopropyl]thio]benzoic acid IUPAC Name: 3-[1-(2-dodecoxy-5-nitrophenyl)-2,3-dihydroxy-3-oxopropyl]sulfanylbenzoic acid Traditional Name: 3-[[2,3-dihydroxy-3-keto-1-(2-lauryloxy-5-nitro-phenyl)propyl]thio]benzoic acid Formula: C28H37NO8S MolecularWeight: 547.66028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C28H37NO8S/c1-2-3-4-5-6-7-8-9-10-11-17-37-24-16-15-21(29(35)36)19-23(24)26(25(30)28(33)34)38-22-14-12-13-20(18-22)27(31)32/h12-16,18-19,25-26,30H,2-11,17H2,1H3,(H,31,32)(H,33,34)